Single step backward prediction

[xuanliugit]

Hi,

I am interested in using your Pre-trained Model for single-step prediction. rxn4chemistry_wrapper.predict_automatic_retrosynthesis will return the multi-step retrosynthesis pathways. Is there a way to get a single-step backward prediction for a target molecule?

Thanks

[drugilsberg]

Hey thanks for the interest in our model. For a single step prediction simply set the parameter max_steps to 1 (here the full docs https://rxn4chemistry.github.io/rxn4chemistry/_modules/rxn4chemistry.html#rxn4chemistry.core.RXN4ChemistryWrapper.predict_automatic_retrosynthesis). Alternatively you can also retrain the model on ECREACT following the instruction in this repo and run the predictions locally on your machine.

[drugilsberg]

Closing for inactivity.